4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 700113
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)CN(Cc2nc(on2)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C20H20N4O2/c1-15-21-19(22-26-15)13-23-11-12-24(20(25)14-23)18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
• InChIKey: BJANOUQOVSTDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.516182
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7360973
• LogD (pH = 7.4): 2.7423677
• Log P: 2.7424483
• 摩尔折射率: 99.8132 cm^3
• 极化性: 38.94064 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4